Pascoite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060574 Hughes J M, Schindler M, Francis C A The Canadian Mineralogist 43 (2005) 1379-1386 The C2/m disordered structure of pascoite, Ca3[V10O28]*17H2O: Bonding between structural units and interstitial complexes in compounds containing the [V10O28]6- decavanadanate polyanion Locality: Minasragra, Peru CELL PARAMETERS: 19.6500 10.1850 10.9560 90.000 120.790 90.000 SPACE GROUP: C2/m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.50000 0.50000 1.000 3.135 Ca 0.76544 0.50000 0.90375 1.000 1.918 V 0.50000 0.33651 0.00000 1.000 1.483 V 0.54184 0.50000 0.79952 1.000 1.426 V 0.65968 0.50000 0.12557 1.000 1.565 V 0.38252 0.34975 0.67524 1.000 2.303 O 0.72992 0.50000 0.08820 1.000 2.179 O 0.55118 0.50000 0.14160 1.000 1.382 O 0.41518 0.37824 0.03121 1.000 1.461 O 0.44846 0.23734 0.85724 1.000 2.053 O 0.61929 0.50000 0.78220 1.000 2.006 O 0.48079 0.36781 0.68558 1.000 1.863 O 0.68615 0.63212 0.25285 1.000 2.140 O 0.34433 0.50000 0.56900 1.000 2.558 O 0.34214 0.23330 0.56159 1.000 3.569 O 0.86320 0.50000 0.43890 1.000 5.638 O 0.98710 0.50000 0.27230 1.000 5.898 O 0.72570 0.64180 0.70950 0.500 3.664 O 0.71430 0.69700 0.75570 0.500 2.811 O 0.00000 0.72160 0.50000 0.500 5.843 O 0.92180 0.70630 0.36430 0.500 5.109 O 0.83935 0.67191 0.06430 1.000 3.695 O 0.88240 0.50000 0.88800 1.000 5.938 H 0.87360 0.44000 0.40000 1.000 3.948 H 0.95720 0.55400 0.21800 1.000 3.948 H 0.75030 0.71200 0.73900 1.000 3.948 H 0.69260 0.67360 0.71400 1.000 3.948 H 0.96080 0.73700 0.44000 1.000 3.948 H 0.87520 0.74000 0.32340 0.500 3.948 H 0.86720 0.72800 0.06300 1.000 3.948 H 0.83300 0.68900 0.12400 1.000 3.948 H 0.90650 0.56200 0.88600 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 15 +/- 9 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 18.81815029 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.40 25.71 9.4117 0 0 1 9.86 28.99 8.9662 -2 0 1 10.14 100.00 8.7206 1 1 0 10.48 13.57 8.4402 2 0 0 11.87 46.69 7.4547 -1 1 1 15.57 1.29 5.6904 1 1 1 16.15 16.85 5.4897 -3 1 1 17.34 8.74 5.1154 2 0 1 17.41 5.14 5.0925 0 2 0 18.01 1.98 4.9251 3 1 0 18.91 16.76 4.6923 -1 1 2 19.82 5.57 4.4789 0 2 1 20.05 8.32 4.4281 -2 2 1 24.61 2.87 3.6168 -5 1 1 24.67 2.13 3.6090 2 2 1 24.70 1.45 3.6043 -2 0 3 24.88 2.20 3.5785 -5 1 2 25.22 8.77 3.5306 -4 2 1 25.95 1.67 3.4334 -3 1 3 26.49 8.69 3.3650 -4 2 2 26.79 3.07 3.3284 1 3 0 27.23 3.24 3.2753 4 0 1 27.37 6.26 3.2587 -6 0 2 27.55 2.73 3.2373 -1 1 3 28.07 2.41 3.1788 -6 0 1 28.55 2.11 3.1263 -5 1 3 29.35 3.22 3.0429 1 3 1 29.67 10.95 3.0110 -3 3 1 31.44 8.55 2.8452 2 2 2 31.61 1.14 2.8303 -3 3 2 31.64 3.57 2.8279 3 1 2 31.81 1.54 2.8134 6 0 0 32.50 1.79 2.7547 4 2 1 32.62 5.08 2.7448 -6 2 2 32.74 5.18 2.7351 -4 0 4 33.10 1.68 2.7062 -7 1 2 33.22 1.28 2.6966 -6 2 1 33.55 6.49 2.6711 0 2 3 33.64 5.13 2.6642 5 1 1 33.91 1.91 2.6434 -2 0 4 34.08 1.63 2.6305 -3 1 4 34.49 2.55 2.6004 -7 1 3 35.25 1.40 2.5463 0 4 0 36.15 1.25 2.4849 -3 3 3 36.69 2.40 2.4494 -2 4 1 37.24 2.53 2.4144 -8 0 3 37.35 5.29 2.4074 -1 3 3 38.37 4.69 2.3462 -2 2 4 39.42 1.64 2.2856 4 2 2 39.58 1.92 2.2771 2 2 3 40.56 7.19 2.2241 3 3 2 41.50 6.79 2.1760 1 3 3 42.55 6.38 2.1247 -9 1 3 42.89 1.06 2.1086 -7 3 1 44.30 5.59 2.0446 2 4 2 44.63 1.43 2.0305 -9 1 4 44.88 3.55 2.0198 -1 3 4 45.90 9.44 1.9770 0 4 3 46.22 3.70 1.9641 -10 0 3 47.58 6.13 1.9111 -10 0 4 50.71 4.33 1.8003 2 4 3 51.31 1.31 1.7806 -7 3 5 54.02 2.95 1.6975 0 6 0 55.16 1.24 1.6650 2 0 5 56.01 4.34 1.6417 9 3 0 57.92 3.01 1.5922 -7 3 6 62.42 1.14 1.4877 -11 3 1 64.26 1.26 1.4496 1 7 0 64.26 1.72 1.4495 -8 4 6 64.87 1.15 1.4374 5 3 4 65.33 1.24 1.4283 -2 6 4 65.90 1.76 1.4174 2 0 6 66.45 1.15 1.4069 10 4 0 72.87 1.06 1.2980 -12 4 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.